Compound Detail
CHEMBL4063378
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O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@H](NC3CC3)CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4063378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBEHFCQVYTUQRI-FEHRVWHQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
5.02
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human CYP3A4 assessed as inhibition of dealkylation | 28234467 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 105.0 | nM | 6.98 | Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... | 28234467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Sodium channel protein type 9 subunit alpha | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Sodium channel protein type 5 subunit alpha | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine